ChemSpider 2D Image | 5-{(1R,2S,3S,5R)-3,5-Dihydroxy-2-[(1E)-3-hydroxy-1-octen-1-yl]cyclopentyl}pentanoic acid | C18H32O5

5-{(1R,2S,3S,5R)-3,5-Dihydroxy-2-[(1E)-3-hydroxy-1-octen-1-yl]cyclopentyl}pentanoic acid

  • Molecular FormulaC18H32O5
  • Average mass328.444 Da
  • Monoisotopic mass328.224976 Da
  • ChemSpider ID9306395
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5-{(1R,2S,3S,5R)-3,5-Dihydroxy-2-[(1E)-3-hydroxy-1-octen-1-yl]cyclopentyl}pentanoic acid [ACD/IUPAC Name]
5-{(1R,2S,3S,5R)-3,5-Dihydroxy-2-[(1E)-3-hydroxy-1-octen-1-yl]cyclopentyl}pentansäure [German] [ACD/IUPAC Name]
Acide 5-{(1R,2S,3S,5R)-3,5-dihydroxy-2-[(1E)-3-hydroxy-1-octén-1-yl]cyclopentyl}pentanoïque [French] [ACD/IUPAC Name]
Cyclopentanepentanoic acid, 3,5-dihydroxy-2-[(1E)-3-hydroxy-1-octen-1-yl]-, (1R,2S,3S,5R)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 505.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 89.2±6.0 kJ/mol
Flash Point: 273.5±26.6 °C
Index of Refraction: 1.565
Molar Refractivity: 91.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 5.49
ACD/KOC (pH 5.5): 69.39
ACD/LogD (pH 7.4): -0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.11
Polar Surface Area: 98 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 280.7±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-013  (Modified Grain method)
    Subcooled liquid VP: 3.61E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  33.96
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2692.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.66E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.434E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -10.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2485
   Biowin2 (Non-Linear Model)     :   0.9850
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6162  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4168  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8265
   Biowin6 (MITI Non-Linear Model):   0.5798
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9567
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.81E-009 Pa (3.61E-011 mm Hg)
  Log Koa (Koawin est  ): 13.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  623 
       Octanol/air (Koa) model:  11.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.5898 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 102.1898 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.357 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.256 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45.37
      Log Koc:  1.657 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  9.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.098E+009  hours   (4.577E+007 days)
    Half-Life from Model Lake : 1.198E+010  hours   (4.993E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.156           1.19         1000       
   Water     25.7            208          1000       
   Soil      73.6            416          1000       
   Sediment  0.503           1.87e+003    0          
     Persistence Time: 306 hr




                    

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